UCSF

ZINC44431205

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 38 No

Popular Name: N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(3-fluorophenyl)-3-[[methyl(methylsulfonyl)amino]methyl N-[(S)-cyclopropyl-(3-fluorophen…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.10 12.84 -20.73 1 6 0 79 535.616 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 6.30957344 0.30 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 6.30957344 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins

Analogs ( Draw Identity 99% 90% 80% 70% )